(2S)-N-[(2-chlorophenyl)methyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196826
• Molecular Formular: C22H21ClN2O6
• Molecular Mass: 444.86494
• Monoisotopic Mass: 444.10881408
• SMILES: C1(N2[C@H](C(=O)NCc3c(Cl)cccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H21ClN2O6/c1-29-16-9-7-13-18(19(16)30-2)22(28)31-21(13)25-15(8-10-17(25)26)20(27)24-11-12-5-3-4-6-14(12)23/h3-7,9,15,21H,8,10-11H2,1-2H3,(H,24,27)/t15-,21?/m0/s1
• InChIKey: ITIKCEQVKLXGJD-ZDGMYTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2-chlorophenyl)methyl]-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(2-chlorophenyl)methyl]-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252736
• PubChem CID: 16398860

CALCULATED PROPERTIES

• Acid pKa: 13.856095
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4462183
• LogD (pH = 7.4): 2.4462183
• Log P: 2.4462183
• Molar Refractivity: 111.4537 cm^3
• Polarizability: 43.358345 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds